N-[3-cyano-6-(2-imidazol-1-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-ethoxyphenyl)butanamide

C25H27N5O3S — CID 59389851

About N-[3-cyano-6-(2-imidazol-1-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-ethoxyphenyl)butanamide

N-[3-cyano-6-(2-imidazol-1-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-ethoxyphenyl)butanamide (PubChem CID 59389851) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-[3-cyano-6-(2-imidazol-1-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-ethoxyphenyl)butanamide.

Molecular Properties

• Compound Name: N-[3-cyano-6-(2-imidazol-1-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-ethoxyphenyl)butanamide
• PubChem CID: 59389851
• Molecular Formula: C25H27N5O3S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.18
• IUPAC Name: N-[3-cyano-6-(2-imidazol-1-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-ethoxyphenyl)butanamide
• SMILES: CCOc1cccc(C(C)CC(=O)Nc2sc3c(c2C#N)CCN(C(=O)Cn2ccnc2)C3)c1
• InChI: InChI=1S/C25H27N5O3S/c1-3-33-19-6-4-5-18(12-19)17(2)11-23(31)28-25-21(13-26)20-7-9-30(14-22(20)34-25)24(32)15-29-10-8-27-16-29/h4-6,8,10,12,16-17H,3,7,9,11,14-15H2,1-2H3,(H,28,31)
• InChIKey: XBGZCTZCACUPSY-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 100.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-6-(2-imidazol-1-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-ethoxyphenyl)butanamide?

The IUPAC name of N-[3-cyano-6-(2-imidazol-1-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-ethoxyphenyl)butanamide (CID 59389851) is N-[3-cyano-6-(2-imidazol-1-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-ethoxyphenyl)butanamide.

What is the SMILES notation for N-[3-cyano-6-(2-imidazol-1-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-ethoxyphenyl)butanamide?

The canonical SMILES for N-[3-cyano-6-(2-imidazol-1-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-ethoxyphenyl)butanamide is CCOc1cccc(C(C)CC(=O)Nc2sc3c(c2C#N)CCN(C(=O)Cn2ccnc2)C3)c1.

What is the InChIKey of N-[3-cyano-6-(2-imidazol-1-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-ethoxyphenyl)butanamide?

The InChIKey is XBGZCTZCACUPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-3-33-19-6-4-5-18(12-19)17(2)11-23(31)28-25-21(13-26)20-7-9-30(14-22(20)34-25)24(32)15-29-10-8-27-16-29/h4-6,8,10,12,16-17H,3,7,9,11,14-15H2,1-2H3,(H,28,31).

What are the key properties of N-[3-cyano-6-(2-imidazol-1-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-ethoxyphenyl)butanamide?

N-[3-cyano-6-(2-imidazol-1-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-ethoxyphenyl)butanamide has a molecular weight of 477.59 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-6-(2-imidazol-1-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-ethoxyphenyl)butanamide is sourced from PubChem (CID 59389851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).